O85
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C05 | doub | 1.22Å | 1.18Å | |
| C14 | N04 | sing | 1.47Å | 1.45Å | |
| C05 | N04 | sing | 1.35Å | 1.46Å | |
| C05 | C06 | sing | 1.48Å | 1.52Å | |
| N04 | C03 | sing | 1.46Å | 1.46Å | |
| C12 | C06 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.53Å | 1.54Å | |
| C07 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | F09 | sing | 1.35Å | 1.37Å | |
| C02 | S01 | sing | 1.81Å | 1.82Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| S01 | H1 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C05 | N04 | 120.1° | 120.0° |
| O13 | C05 | C06 | 118.6° | 120.0° |
| C14 | N04 | C05 | 119.6° | 120.0° |
| C14 | N04 | C03 | 118.5° | 120.0° |
| N04 | C14 | H141 | 109.5° | 109.5° |
| N04 | C14 | H143 | 109.5° | 109.5° |
| N04 | C14 | H142 | 109.5° | 109.5° |
| N04 | C05 | C06 | 121.3° | 120.0° |
| C05 | N04 | C03 | 121.9° | 120.0° |
| C05 | C06 | C12 | 119.1° | 120.1° |
| C05 | C06 | C07 | 120.9° | 120.1° |
| N04 | C03 | C02 | 110.0° | 109.5° |
| N04 | C03 | H032 | 109.3° | 109.5° |
| N04 | C03 | H031 | 109.3° | 109.5° |
| C06 | C12 | C11 | 119.9° | 119.9° |
| C12 | C06 | C07 | 120.0° | 119.8° |
| C06 | C12 | H121 | 120.1° | 120.1° |
| C12 | C11 | C10 | 120.3° | 120.2° |
| C12 | C11 | H111 | 119.9° | 119.9° |
| C11 | C12 | H121 | 120.1° | 120.1° |
| C06 | C07 | C08 | 120.0° | 119.8° |
| C06 | C07 | H071 | 120.0° | 120.1° |
| C11 | C10 | C08 | 119.5° | 120.3° |
| C11 | C10 | H101 | 120.2° | 119.9° |
| C10 | C11 | H111 | 119.8° | 119.9° |
| C03 | C02 | S01 | 111.1° | 109.5° |
| C03 | C02 | H021 | 109.1° | 109.4° |
| C03 | C02 | H022 | 109.0° | 109.4° |
| C02 | C03 | H032 | 109.3° | 109.5° |
| C02 | C03 | H031 | 109.3° | 109.5° |
| C07 | C08 | C10 | 120.4° | 120.1° |
| C07 | C08 | F09 | 119.2° | 119.9° |
| C08 | C07 | H071 | 120.0° | 120.1° |
| C10 | C08 | F09 | 120.4° | 120.0° |
| C08 | C10 | H101 | 120.3° | 119.9° |
| S01 | C02 | H021 | 109.1° | 109.5° |
| S01 | C02 | H022 | 109.1° | 109.5° |
| C02 | S01 | H1 | 102.0° | 103.0° |
| H021 | C02 | H022 | 109.5° | 109.4° |
| H032 | C03 | H031 | 109.4° | 109.4° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.4° |
| H143 | C14 | H142 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C05 | N04 | C14 | 0.6° | 174.6° |
| O13 | C05 | N04 | C06 | 180.0° | 180.0° |
| O13 | C05 | N04 | C03 | 178.8° | 5.4° |
| O13 | C05 | C06 | C12 | 112.7° | 149.4° |
| O13 | C05 | C06 | C07 | 65.8° | 30.2° |
| C14 | N04 | C05 | C03 | 179.4° | 180.0° |
| C14 | N04 | C05 | C06 | 179.4° | 5.3° |
| C14 | N04 | C03 | C02 | 66.2° | 90.0° |
| C14 | N04 | C03 | H032 | 54.0° | 150.0° |
| C14 | N04 | C03 | H031 | 173.8° | 30.0° |
| N04 | C14 | H141 | H143 | 120.0° | 120.1° |
| N04 | C14 | H141 | H142 | 120.0° | 120.0° |
| N04 | C14 | H143 | H142 | 120.0° | 120.0° |
| N04 | C05 | C06 | C12 | 67.3° | 30.6° |
| N04 | C05 | C06 | C07 | 114.2° | 149.7° |
| C05 | N04 | C03 | C02 | 113.3° | 90.0° |
| C05 | N04 | C03 | H032 | 126.6° | 30.0° |
| C05 | N04 | C03 | H031 | 6.8° | 150.0° |
| C05 | N04 | C14 | H141 | 180.0° | 91.8° |
| C05 | N04 | C14 | H143 | 60.0° | 148.1° |
| C05 | N04 | C14 | H142 | 60.0° | 28.2° |
| C06 | C05 | N04 | C03 | 1.2° | 174.6° |
| C05 | C06 | C12 | C07 | 178.5° | 179.7° |
| C05 | C06 | C12 | C11 | 179.4° | 179.7° |
| C05 | C06 | C07 | C08 | 179.8° | 180.0° |
| C05 | C06 | C07 | H071 | 0.2° | 0.0° |
| C05 | C06 | C12 | H121 | 0.6° | 0.0° |
| N04 | C03 | C02 | H032 | 120.1° | 120.0° |
| N04 | C03 | C02 | H031 | 120.1° | 120.1° |
| N04 | C03 | C02 | S01 | 74.1° | 180.0° |
| N04 | C03 | C02 | H021 | 46.1° | 59.9° |
| N04 | C03 | C02 | H022 | 165.6° | 60.0° |
| N04 | C03 | H032 | H031 | 119.7° | 120.0° |
| C03 | N04 | C14 | H141 | 0.6° | 88.2° |
| C03 | N04 | C14 | H143 | 119.5° | 31.9° |
| C03 | N04 | C14 | H142 | 120.6° | 151.9° |
| C06 | C12 | C11 | H121 | 180.0° | 179.7° |
| C06 | C12 | C11 | C10 | 0.2° | 0.6° |
| C12 | C06 | C07 | C08 | 1.3° | 0.3° |
| C12 | C06 | C07 | H071 | 178.7° | 179.7° |
| C06 | C12 | C11 | H111 | 179.8° | 179.7° |
| C11 | C12 | C06 | C07 | 0.9° | 0.6° |
| C12 | C11 | C10 | H111 | 180.0° | 179.8° |
| C12 | C11 | C10 | C08 | 0.7° | 0.3° |
| C12 | C11 | C10 | H101 | 179.3° | 179.7° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C10 | 0.8° | 0.0° |
| C06 | C07 | C08 | F09 | 179.2° | 180.0° |
| C07 | C06 | C12 | H121 | 179.1° | 179.7° |
| C11 | C10 | C08 | C07 | 0.3° | 0.0° |
| C11 | C10 | C08 | H101 | 180.0° | 180.0° |
| C11 | C10 | C08 | F09 | 179.8° | 180.0° |
| C10 | C11 | C12 | H121 | 179.9° | 179.7° |
| C03 | C02 | S01 | H021 | 120.3° | 120.0° |
| C03 | C02 | S01 | H022 | 120.2° | 119.9° |
| C03 | C02 | H021 | H022 | 119.2° | 119.9° |
| C02 | C03 | H032 | H031 | 119.7° | 119.9° |
| C03 | C02 | S01 | H1 | 180.0° | 180.0° |
| C07 | C08 | C10 | F09 | 179.9° | 180.0° |
| C07 | C08 | C10 | H101 | 179.7° | 180.0° |
| C10 | C08 | C07 | H071 | 179.2° | 180.0° |
| C08 | C10 | C11 | H111 | 179.3° | 179.9° |
| F09 | C08 | C07 | H071 | 0.8° | 0.0° |
| F09 | C08 | C10 | H101 | 0.2° | 0.0° |
| S01 | C02 | H021 | H022 | 119.3° | 120.0° |
| S01 | C02 | C03 | H032 | 165.8° | 60.0° |
| S01 | C02 | C03 | H031 | 46.0° | 59.9° |
| H021 | C02 | C03 | H032 | 74.0° | 60.1° |
| H021 | C02 | C03 | H031 | 166.2° | 180.0° |
| H021 | C02 | S01 | H1 | 59.7° | 59.9° |
| H022 | C02 | C03 | H032 | 45.5° | 180.0° |
| H022 | C02 | C03 | H031 | 74.3° | 60.1° |
| H022 | C02 | S01 | H1 | 59.8° | 60.1° |
| H101 | C10 | C11 | H111 | 0.7° | 0.1° |
| H111 | C11 | C12 | H121 | 0.2° | 0.1° |
| H141 | C14 | H143 | H142 | 120.0° | 119.9° |
